How Force Might Activate Talin's Vinculin Binding Sites: SMD Reveals a Structural Mechanism
Figure 2
Sequential Unfolding Trajectories and Associated Structures of the Talin Rod H1–H12 Extended under Constant Force Applied to Terminal Cα-atoms
(A) Extension-time plots for different constant force pulls, from 100–400 pN. Plateaus in the extension-time curves indicate the existence of multiple intermediate states (I1–I4). Simulations are carried out using the program NAMD. The SMD simulation was started after 1 ns of equilibration at a temperature of 310 K and 1 atm pressure. The explicit water model TIP3 was used.
(B) Intermediate states (I1–4, gray bars) and transitional snapshots (T1–4) seen at indicated time points in the unfolding trajectories in (A).